MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00465181

Type: Neutral
Formula: C₁₇H₁₆N₂O₅

SMILES:

OC(=O)c1ccccc1NC(=O)NC(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C17H16N2O5/c20-15(21)12-8-4-5-9-13(12)18-17(24)19-14(16(22)23)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,20,21)(H,22,23)(H2,18,19,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4267 kcal/mol

Physical Properties
Molecular Weight: 328.324 g/mol	logS: -3.2228	SlogP: 2.20217	Reactive groups: 0

Topological Properties
Globularity: 0.190381	Sterimol/B1: 2.55288	Sterimol/B2: 4.49172	Sterimol/B3: 5.01719
Sterimol/B4: 9.1123	Sterimol/L: 13.7914

Surface and Volume Properties
Accessible surface: 568.467	Positive charged surface: 314.576	Negative charged surface: 253.891	Volume: 297.375
Hydrophobic surface: 363.857	Hydrophilic surface: 204.61

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00465182
AURORAFEINCHEMIE-ZINC04064016